(1R,5R,6S,9S,10R,11R,15R)-9,10,11,15-tetrahydroxy-1,6,12-trimethyl-13-[(2S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-4-oxatetracyclo[7.6.0.05,10.011,15]pentadec-12-en-3-one
| Internal ID | d27e8004-8878-46ad-ae63-6860fa0afd12 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | (1R,5R,6S,9S,10R,11R,15R)-9,10,11,15-tetrahydroxy-1,6,12-trimethyl-13-[(2S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-4-oxatetracyclo[7.6.0.05,10.011,15]pentadec-12-en-3-one |
| SMILES (Canonical) | CC1CCC2(C3(CC(=O)OC1C2(C4(C3(CC(=C4C)C(C)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)C)O |
| SMILES (Isomeric) | C[C@H]1CC[C@@]2([C@@]3(CC(=O)O[C@H]1[C@@]2([C@@]4([C@]3(CC(=C4C)[C@H](C)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)C)O |
| InChI | InChI=1S/C26H40O12/c1-11-5-6-23(32)22(4)8-16(28)38-20(11)26(23,35)25(34)13(3)14(7-24(22,25)33)12(2)10-36-21-19(31)18(30)17(29)15(9-27)37-21/h11-12,15,17-21,27,29-35H,5-10H2,1-4H3/t11-,12+,15+,17+,18-,19+,20+,21+,22-,23-,24+,25+,26+/m0/s1 |
| InChI Key | CPAGSUNLIDWNFJ-MOIZWSIVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H40O12 |
| Molecular Weight | 544.60 g/mol |
| Exact Mass | 544.25197671 g/mol |
| Topological Polar Surface Area (TPSA) | 207.00 Ų |
| XlogP | -3.20 |
| Atomic LogP (AlogP) | -2.15 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (1R,5R,6S,9S,10R,11R,15R)-9,10,11,15-tetrahydroxy-1,6,12-trimethyl-13-[(2S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-4-oxatetracyclo[7.6.0.05,10.011,15]pentadec-12-en-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/7519cbf0-80f5-11ee-9e1f-4f7ebc1406ae.jpg "2D Structure of (1R,5R,6S,9S,10R,11R,15R)-9,10,11,15-tetrahydroxy-1,6,12-trimethyl-13-[(2S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-4-oxatetracyclo[7.6.0.05,10.011,15]pentadec-12-en-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7232 | 72.32% |
| Caco-2 | - | 0.8381 | 83.81% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7264 | 72.64% |
| OATP2B1 inhibitior | - | 0.7166 | 71.66% |
| OATP1B1 inhibitior | + | 0.8632 | 86.32% |
| OATP1B3 inhibitior | + | 0.8727 | 87.27% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6776 | 67.76% |
| BSEP inhibitior | - | 0.7976 | 79.76% |
| P-glycoprotein inhibitior | - | 0.5164 | 51.64% |
| P-glycoprotein substrate | - | 0.6375 | 63.75% |
| CYP3A4 substrate | + | 0.6862 | 68.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8939 | 89.39% |
| CYP3A4 inhibition | - | 0.9551 | 95.51% |
| CYP2C9 inhibition | - | 0.8814 | 88.14% |
| CYP2C19 inhibition | - | 0.8971 | 89.71% |
| CYP2D6 inhibition | - | 0.9474 | 94.74% |
| CYP1A2 inhibition | - | 0.8981 | 89.81% |
| CYP2C8 inhibition | - | 0.7803 | 78.03% |
| CYP inhibitory promiscuity | - | 0.9601 | 96.01% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6775 | 67.75% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9191 | 91.91% |
| Skin irritation | - | 0.5249 | 52.49% |
| Skin corrosion | - | 0.9465 | 94.65% |
| Ames mutagenesis | - | 0.7154 | 71.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4440 | 44.40% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6138 | 61.38% |
| skin sensitisation | - | 0.9150 | 91.50% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8526 | 85.26% |
| Acute Oral Toxicity (c) | I | 0.6209 | 62.09% |
| Estrogen receptor binding | + | 0.6409 | 64.09% |
| Androgen receptor binding | + | 0.7402 | 74.02% |
| Thyroid receptor binding | - | 0.5395 | 53.95% |
| Glucocorticoid receptor binding | + | 0.5740 | 57.40% |
| Aromatase binding | + | 0.6890 | 68.90% |
| PPAR gamma | + | 0.5369 | 53.69% |
| Honey bee toxicity | - | 0.7944 | 79.44% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6250 | 62.50% |
| Fish aquatic toxicity | + | 0.9296 | 92.96% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.85% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.88% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.37% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.87% | 97.25% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 92.28% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.28% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.73% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.23% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.73% | 91.11% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.68% | 93.67% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.97% | 90.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.65% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.88% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.85% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.28% | 96.21% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.73% | 96.61% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.75% | 93.18% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.45% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.40% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162847596 |
| LOTUS | LTS0164057 |
| wikiData | Q104967402 |